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MMsINC code: MMs02820097

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

OC(CC[NH+](CC)CC)c1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C20H26N2O/c1-4-22(5-2)13-12-20(23)15-10-11-17-16-8-6-7-9-18(16)21(3)19(17)14-15/h6-11,14,20,23H,4-5,12-13H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1064 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.91618	SlogP: 3.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0780444	Sterimol/B1: 2.15126	Sterimol/B2: 2.60087	Sterimol/B3: 5.97613
Sterimol/B4: 6.31457	Sterimol/L: 17.9541

Surface and Volume Properties
Accessible surface: 613.449	Positive charged surface: 425.187	Negative charged surface: 176.556	Volume: 339.125
Hydrophobic surface: 518.192	Hydrophilic surface: 95.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02820096
PUBCHEM-ZINC01756924